Molecule card · MolClass #21994

3600

3600: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 21994
InChIKey: AELLCLXVPZHTOS-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)OCc5nc3cc(ccc3n5(CC(=O)NCCCc4ccccc4))C(=N)N
Standard InChI: InChI=1S/C33H39N7O3/c1-23(34)39-18-15-28(16-19-39)43-27-12-10-26(11-13-27)42-22-31-38-29-20-25(33(35)36)9-14-30(29)40(31)21-32(41)37-17-5-8-24-6-3-2-4-7-24/h2-4,6-7,9-14,20,28,34H,5,8,15-19,21-22H2,1H3,(H3,35,36)(H,37,41)
Stored Murcko scaffold: n1c2ccccc2n(c1COc3ccc(OC4CCNCC4)cc3)C[CH]NCCCc5ccccc5

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 581.709 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.573; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3600